GENERAL INFO

Title: 000296855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -763.418748916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1096 2.9866 0.5883 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8888 -77.1416 -95.4102 -7.5790 6.9004 -2.3043

JOB |

Energies

Energy Value Units
SCF Done: -763.418731229 Eh
Zero-point correction 0.205092 Eh
Thermal correction to Energy 0.221034 Eh
Thermal correction to Enthalpy 0.221978 Eh
Thermal correction to Gibbs Free Energy 0.160584 Eh
Sum of electronic and zero-point Energies -763.213639 Eh
Sum of electronic and thermal Energies -763.197697 Eh
Sum of electronic and thermal Enthalpies -763.196753 Eh
Sum of electronic and thermal Free Energies -763.258148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9015 2.9569 -0.9697 3.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3418 -83.1218 -95.3615 0.7396 5.2683 -3.8332

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